1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole

C45H26N4OS — CID 172512231

About 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole

1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 172512231) has the molecular formula C45H26N4OS and a molecular weight of 686.89 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 172512231
• Molecular Formula: C45H26N4OS
• Molecular Weight: 686.89 g/mol
• Exact Mass: 686.28
• IUPAC Name: 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: [2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c6c(sc7c([2H])c([2H])c([2H])c([2H])c76)c54)c([2H])c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C45H26N4OS/c1-3-13-27(14-4-1)43-46-44(28-15-5-2-6-16-28)48-45(47-43)34-20-12-23-37-39(34)33-19-11-22-36(41(33)50-37)49-35-21-9-7-17-29(35)31-25-26-32-30-18-8-10-24-38(30)51-42(32)40(31)49/h1-26H/i7D,8D,9D,10D,11D,12D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: CDQIXSQAHYVHAY-UGDLQAJZSA-N
• XLogP: 12.24
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.89
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole (CID 172512231) is 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole is [2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c6c(sc7c([2H])c([2H])c([2H])c([2H])c76)c54)c([2H])c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is CDQIXSQAHYVHAY-UGDLQAJZSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-13-27(14-4-1)43-46-44(28-15-5-2-6-16-28)48-45(47-43)34-20-12-23-37-39(34)33-19-11-22-36(41(33)50-37)49-35-21-9-7-17-29(35)31-25-26-32-30-18-8-10-24-38(30)51-42(32)40(31)49/h1-26H/i7D,8D,9D,10D,11D,12D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

What are the key properties of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?

1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 686.89 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 172512231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).